N-({1-[(2-methylphenyl)methyl]piperidin-4-yl}methyl)-N-(oxolan-2-ylmethyl)-1H-indole-2-carboxamide

• ChemBase ID: 626665
• Molecular Formular: C28H35N3O2
• Molecular Mass: 445.5964
• Monoisotopic Mass: 445.27292738
• SMILES: c1([nH]c2c(c1)cccc2)C(=O)N(CC1OCCC1)CC1CCN(Cc2c(C)cccc2)CC1
• Canonical SMILES: O=C(c1cc2c([nH]1)cccc2)N(CC1CCCO1)CC1CCN(CC1)Cc1ccccc1C
• InChI: InChI=1S/C28H35N3O2/c1-21-7-2-3-9-24(21)19-30-14-12-22(13-15-30)18-31(20-25-10-6-16-33-25)28(32)27-17-23-8-4-5-11-26(23)29-27/h2-5,7-9,11,17,22,25,29H,6,10,12-16,18-20H2,1H3
• InChIKey: JPDAOKXKACRBSZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-({1-[(2-methylphenyl)methyl]piperidin-4-yl}methyl)-N-(oxolan-2-ylmethyl)-1H-indole-2-carboxamide
• IUPAC Traditional name: N-({1-[(2-methylphenyl)methyl]piperidin-4-yl}methyl)-N-(oxolan-2-ylmethyl)-1H-indole-2-carboxamide
• Synonyms: N-{[1-(2-methylbenzyl)-4-piperidinyl]methyl}-N-(tetrahydro-2-furanylmethyl)-1H-indole-2-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.326515
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.1414376
• LogD (pH = 7.4): 2.6256866
• Log P: 4.433892
• Molar Refractivity: 134.0714 cm^3
• Polarizability: 52.63001 Å^3
• Polar Surface Area: 48.57 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 4.79
• LOG S: -5.28
• Polar Surface Area: 48.57 Å^2
• Rotatable Bonds: 7